(4S)-1,4,8-triamino-2-hydroxyoctan-3-one

C8H19N3O2 — CID 141236123

IUPAC(4S)-1,4,8-triamino-2-hydroxyoctan-3-one
SMILESNCCCC[C@H](N)C(=O)C(O)CN
InChIInChI=1S/C8H19N3O2/c9-4-2-1-3-6(11)8(13)7(12)5-10/h6-7,12H,1-5,9-11H2/t6-,7?/m0/s1
InChIKeyGTOYTCKAXOWWKB-PKPIPKONSA-N
MW189.26 g/mol
LogP-1.67
Rot. Bonds7

About (4S)-1,4,8-triamino-2-hydroxyoctan-3-one

(4S)-1,4,8-triamino-2-hydroxyoctan-3-one (PubChem CID 141236123) has the molecular formula C8H19N3O2 and a molecular weight of 189.26 g/mol. Its IUPAC name is (4S)-1,4,8-triamino-2-hydroxyoctan-3-one.

Molecular Properties

Compound Name(4S)-1,4,8-triamino-2-hydroxyoctan-3-one
PubChem CID141236123
Molecular FormulaC8H19N3O2
Molecular Weight189.26 g/mol
Exact Mass189.15
IUPAC Name(4S)-1,4,8-triamino-2-hydroxyoctan-3-one
SMILESNCCCC[C@H](N)C(=O)C(O)CN
InChIInChI=1S/C8H19N3O2/c9-4-2-1-3-6(11)8(13)7(12)5-10/h6-7,12H,1-5,9-11H2/t6-,7?/m0/s1
InChIKeyGTOYTCKAXOWWKB-PKPIPKONSA-N
XLogP-1.67
TPSA115.36 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 5-1.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2,6-diaminohexanoic acid;gold
CID 174858889
2,6-diamino(1,2,3,4,5,6-13C6)hexanoic acid
CID 155890004
3-amino-5-methyl-4-oxohexanoic acid;4,8-diamino-2-methyloctan-3-one
CID 156804456
2-amino-6-(15N)azanylhexanoic acid;dihydrochloride
CID 45157533
2,6-diaminohexanoic acid;titanium
CID 174642581
2,6-diaminohexanoic acid;2,5-diaminopentanoic acid
CID 18793360
tris((2S)-2,6-diaminohexanoic acid);iron
CID 153408479
tetrakis(2,6-diaminohexanoic acid);dihydrochloride
CID 174145709
CID 158432126
CID 158432126
(2S)-2,6-diamino(213C)hexanoic acid;hydrochloride
CID 71309084
2,13-diaminotridecanoic acid
CID 141414897
(2S)-2,6-bis(15N)(azanyl)hexanoic acid;dihydrochloride
CID 163409206

Frequently Asked Questions

What is the IUPAC name of (4S)-1,4,8-triamino-2-hydroxyoctan-3-one?
The IUPAC name of (4S)-1,4,8-triamino-2-hydroxyoctan-3-one (CID 141236123) is (4S)-1,4,8-triamino-2-hydroxyoctan-3-one.
What is the SMILES notation for (4S)-1,4,8-triamino-2-hydroxyoctan-3-one?
The canonical SMILES for (4S)-1,4,8-triamino-2-hydroxyoctan-3-one is NCCCC[C@H](N)C(=O)C(O)CN.
What is the InChIKey of (4S)-1,4,8-triamino-2-hydroxyoctan-3-one?
The InChIKey is GTOYTCKAXOWWKB-PKPIPKONSA-N. The full InChI is InChI=1S/C8H19N3O2/c9-4-2-1-3-6(11)8(13)7(12)5-10/h6-7,12H,1-5,9-11H2/t6-,7?/m0/s1.
What are the key properties of (4S)-1,4,8-triamino-2-hydroxyoctan-3-one?
(4S)-1,4,8-triamino-2-hydroxyoctan-3-one has a molecular weight of 189.26 g/mol, XLogP of -1.67, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1,4,8-triamino-2-hydroxyoctan-3-one is sourced from PubChem (CID 141236123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).